Information card for entry 2205190

Structure parameters

• Chemical name: 2-(1H-Benzotriazol-1-yl)-3-(4-chlorophenyl)-3-hydroxy-N-phenylprop- 2-enethioamide
• Formula: C21 H15 Cl N4 O S
• Calculated formula: C21 H15 Cl N4 O S
• SMILES: S=C(Nc1ccccc1)C(=C(O)/c1ccc(Cl)cc1)/n1nnc2c1cccc2
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-3-(4-chlorophenyl)-3-hydroxy-<i>N</i>-phenylprop-2-enethioamide
• Authors of publication: Xu, Liangzhong; Yang, Shuanghua; Zhu, Chongyi; Li, Kai; Liu, Faqian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o259 - o260
• a: 10.2362 ± 0.0012 Å
• b: 8.9429 ± 0.0011 Å
• c: 10.3855 ± 0.0012 Å
• α: 90°
• β: 91.887 ± 0.002°
• γ: 90°
• Cell volume: 950.2 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes